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Li2ZrCuO4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-754213 · Space group: I-4m2 (#119)

Basic Information

Formula
Li2ZrCuO4
MP-ID
mp-754213
Elements
4
Sites
8
Density
4.7945
g/cm³
Volume
80.58
ų
Cell a
5.4056
Å
Cell b
5.4056
Å
Cell c
5.4056
Å
α Angle
133.93
°
β Angle
133.93
°
γ Angle
67.20
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
19.72 4.5025 1.9 (1,1,-1)
23.23 3.8289 100.0 (1,0,-1)
29.87 2.9913 1.2 (1,-1,0)
36.05 2.4916 29.3 (2,0,-1)
36.71 2.4480 26.3 (2,1,-2)
40.05 2.2513 26.3 (2,2,-2)
42.75 2.1152 43.5 (1,-1,1)
49.21 1.8515 25.0 (2,-1,-1)
55.45 1.6571 9.6 (3,2,-3)
57.59 1.6005 13.6 (3,0,-2)
60.01 1.5415 28.0 (3,1,-3)
62.05 1.4957 12.6 (2,-2,0)
67.20 1.3931 4.6 (2,-1,-2)
70.16 1.3415 5.2 (3,3,-4)
72.46 1.3045 8.1 (4,1,-3)
73.91 1.2824 8.7 (3,-1,-2)
74.32 1.2763 3.1 (3,0,-3)
76.46 1.2458 12.5 (4,0,-2)
77.57 1.2308 2.5 (4,3,-4)
83.00 1.1635 5.1 (3,-2,-1)
86.45 1.1256 2.2 (4,4,-4)
87.95 1.1103 2.4 (4,1,-4)
89.73 1.0928 3.9 (4,-1,-2)
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Energy Properties

Formation Energy/atom
-2.44584
eV/atom
Energy/atom
-6.97792
eV/atom
Energy above Hull
0.0700
eV/atom
Uncorrected Energy
-6.6344
eV/atom
Volume/atom
10.07
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.3428
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004250
μB/ų

Elastic Properties

KVRH
114.265
GPa
GVRH
58.508
GPa
Young's Modulus E
149.933
GPa
Poisson Ratio ν
0.281
Pugh Ratio K/G
1.953
Vickers Hardness Est.
6.879
GPa
Ductility
Brittle
Anisotropy
4.347
Lame λ
75.260
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
1.5940
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.087%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1038
smaller = more stable mixing
VEC
4.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.648
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.3470
Homogeneous Poisson ν
0.2810
Debye Temperature
597.3
K
Sound Velocity
3,892.8
m/s
Homogeneity
0.2810

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754213
Reference Citation

The crystal structure and related material properties of Li2ZrCuO4 were obtained from the Materials Project database (MP-ID: mp-754213, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2ZrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40560858
_cell_length_b   5.40560858
_cell_length_c   5.40560858
_cell_angle_alpha   133.92992498
_cell_angle_beta   133.92992498
_cell_angle_gamma   67.19747950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrCuO4
_chemical_formula_sum   'Li2 Zr1 Cu1 O4'
_cell_volume   80.57686278
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.50000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Zr  Zr2  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.98711900  0.48711900  0.50000000  1.0
  O  O5  1  0.25298700  0.25298700  0.00000000  1.0
  O  O6  1  0.51288100  0.01288100  0.50000000  1.0
  O  O7  1  0.74701300  0.74701300  0.00000000  1.0
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